4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H22N6O2S — CID 78827136

IUPAC4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SCc3noc(-c4ccccc4)n3)nnc12
InChIInChI=1S/C23H22N6O2S/c1-15(2)12-13-28-21(30)17-10-6-7-11-18(17)29-22(28)25-26-23(29)32-14-19-24-20(31-27-19)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3
InChIKeyAPVGMFFOVAAYJA-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.43
Rot. Bonds7

About 4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 78827136) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID78827136
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SCc3noc(-c4ccccc4)n3)nnc12
InChIInChI=1S/C23H22N6O2S/c1-15(2)12-13-28-21(30)17-10-6-7-11-18(17)29-22(28)25-26-23(29)32-14-19-24-20(31-27-19)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3
InChIKeyAPVGMFFOVAAYJA-UHFFFAOYSA-N
XLogP4.43
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-pentyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55996999
1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713424
1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17466875
1-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31721966
1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2663065
4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16517437
1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16517448
N-(2-cyanoethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide
CID 16517505
1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565048
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9475321
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7262867
N-(2,6-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517547

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 78827136) is 4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)CCn1c(=O)c2ccccc2n2c(SCc3noc(-c4ccccc4)n3)nnc12.
What is the InChIKey of 4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is APVGMFFOVAAYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-15(2)12-13-28-21(30)17-10-6-7-11-18(17)29-22(28)25-26-23(29)32-14-19-24-20(31-27-19)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 446.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 78827136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).